3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide

C29H39N5O4S — CID 66798405

IUPAC3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)C(NC(=O)CCC1CCCC1)CC2)C1CCN(c2ccnc(S(C)(=O)=O)n2)CC1
InChIInChI=1S/C29H39N5O4S/c1-33(23-14-17-34(18-15-23)26-13-16-30-29(32-26)39(2,37)38)28(36)22-9-8-21-10-11-25(24(21)19-22)31-27(35)12-7-20-5-3-4-6-20/h8-9,13,16,19-20,23,25H,3-7,10-12,14-15,17-18H2,1-2H3,(H,31,35)
InChIKeyJQSRNEFZAPWVSP-UHFFFAOYSA-N
MW553.73 g/mol
LogP3.69
Rot. Bonds8

About 3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide

3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 66798405) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is 3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID66798405
Molecular FormulaC29H39N5O4S
Molecular Weight553.73 g/mol
Exact Mass553.27
IUPAC Name3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)C(NC(=O)CCC1CCCC1)CC2)C1CCN(c2ccnc(S(C)(=O)=O)n2)CC1
InChIInChI=1S/C29H39N5O4S/c1-33(23-14-17-34(18-15-23)26-13-16-30-29(32-26)39(2,37)38)28(36)22-9-8-21-10-11-25(24(21)19-22)31-27(35)12-7-20-5-3-4-6-20/h8-9,13,16,19-20,23,25H,3-7,10-12,14-15,17-18H2,1-2H3,(H,31,35)
InChIKeyJQSRNEFZAPWVSP-UHFFFAOYSA-N
XLogP3.69
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of 3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide (CID 66798405) is 3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for 3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for 3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide is CN(C(=O)c1ccc2c(c1)C(NC(=O)CCC1CCCC1)CC2)C1CCN(c2ccnc(S(C)(=O)=O)n2)CC1.
What is the InChIKey of 3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is JQSRNEFZAPWVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-33(23-14-17-34(18-15-23)26-13-16-30-29(32-26)39(2,37)38)28(36)22-9-8-21-10-11-25(24(21)19-22)31-27(35)12-7-20-5-3-4-6-20/h8-9,13,16,19-20,23,25H,3-7,10-12,14-15,17-18H2,1-2H3,(H,31,35).
What are the key properties of 3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide?
3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 553.73 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentylpropanoylamino)-N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 66798405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).